1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole

C17H14FN3O4S2 — CID 1326388

IUPAC1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3
InChIKeyBLUIRJGRGXDWFD-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.94
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole

1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (PubChem CID 1326388) has the molecular formula C17H14FN3O4S2 and a molecular weight of 407.45 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
PubChem CID1326388
Molecular FormulaC17H14FN3O4S2
Molecular Weight407.45 g/mol
Exact Mass407.04
IUPAC Name1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole
SMILESCc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14FN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3
InChIKeyBLUIRJGRGXDWFD-UHFFFAOYSA-N
XLogP3.94
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole (CID 1326388) is 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is Cc1nn(S(=O)(=O)c2ccc(F)cc2)c(C)c1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
The InChIKey is BLUIRJGRGXDWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O4S2/c1-11-17(26-15-7-5-14(6-8-15)21(22)23)12(2)20(19-11)27(24,25)16-9-3-13(18)4-10-16/h3-10H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole?
1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole has a molecular weight of 407.45 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazole is sourced from PubChem (CID 1326388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).